Mrv0541 09271209412D          
 
 14 14  0  0  0  0            999 V2000
   16.6836  -14.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6836  -15.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4035  -16.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1149  -15.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1149  -14.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4035  -14.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4045  -13.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9699  -16.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8291  -16.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8291  -14.4163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.9699  -14.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9703  -13.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2558  -14.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2289  -13.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  4  9  1  0  0  0  0
  3  4  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  2  0  0  0  0
  1 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4539

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

> <INCHI_KEY>
NBQCNZYJJMBDKY-UHFFFAOYSA-N

> <FORMULA>
C9H13ClN2O2

> <MOLECULAR_WEIGHT>
216.665

> <EXACT_MASS>
216.066555377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.316278163004192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-tert-butyl-5-chloro-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.2852030733333333

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867221552920968

> <JCHEM_PKA_STRONGEST_BASIC>
-5.612532281949694

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
55.282

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbacil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4539

> <NAME>
Terbacil

> <CAS>
5902-51-2

> <SYNONYMS>
3-tert-butyl-5-chloro-6-methyluracil, 5-chloro-3-(1,1-dimethylethyl)-6-methyl-2,4(1H,3H)-pyrimidinedione

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Herbicide; Synthetic Compound

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